2-[1-(3-chloro-2-methylphenyl)-4-hydroxy-6-oxopyridazin-3-yl]acetonitrile

C13H10ClN3O2 — CID 82420157

IUPAC2-[1-(3-chloro-2-methylphenyl)-4-hydroxy-6-oxopyridazin-3-yl]acetonitrile
SMILESCc1c(Cl)cccc1-n1nc(CC#N)c(O)cc1=O
InChIInChI=1S/C13H10ClN3O2/c1-8-9(14)3-2-4-11(8)17-13(19)7-12(18)10(16-17)5-6-15/h2-4,7,18H,5H2,1H3
InChIKeyFOMVIGQFXPZTJT-UHFFFAOYSA-N
MW275.70 g/mol
LogP1.97
Rot. Bonds2

About 2-[1-(3-chloro-2-methylphenyl)-4-hydroxy-6-oxopyridazin-3-yl]acetonitrile

2-[1-(3-chloro-2-methylphenyl)-4-hydroxy-6-oxopyridazin-3-yl]acetonitrile (PubChem CID 82420157) has the molecular formula C13H10ClN3O2 and a molecular weight of 275.70 g/mol. Its IUPAC name is 2-[1-(3-chloro-2-methylphenyl)-4-hydroxy-6-oxopyridazin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-(3-chloro-2-methylphenyl)-4-hydroxy-6-oxopyridazin-3-yl]acetonitrile
PubChem CID82420157
Molecular FormulaC13H10ClN3O2
Molecular Weight275.70 g/mol
Exact Mass275.05
IUPAC Name2-[1-(3-chloro-2-methylphenyl)-4-hydroxy-6-oxopyridazin-3-yl]acetonitrile
SMILESCc1c(Cl)cccc1-n1nc(CC#N)c(O)cc1=O
InChIInChI=1S/C13H10ClN3O2/c1-8-9(14)3-2-4-11(8)17-13(19)7-12(18)10(16-17)5-6-15/h2-4,7,18H,5H2,1H3
InChIKeyFOMVIGQFXPZTJT-UHFFFAOYSA-N
XLogP1.97
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.70
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chloro-2-methylphenyl)-4-hydroxy-6-oxopyridazin-3-yl]acetonitrile?
The IUPAC name of 2-[1-(3-chloro-2-methylphenyl)-4-hydroxy-6-oxopyridazin-3-yl]acetonitrile (CID 82420157) is 2-[1-(3-chloro-2-methylphenyl)-4-hydroxy-6-oxopyridazin-3-yl]acetonitrile.
What is the SMILES notation for 2-[1-(3-chloro-2-methylphenyl)-4-hydroxy-6-oxopyridazin-3-yl]acetonitrile?
The canonical SMILES for 2-[1-(3-chloro-2-methylphenyl)-4-hydroxy-6-oxopyridazin-3-yl]acetonitrile is Cc1c(Cl)cccc1-n1nc(CC#N)c(O)cc1=O.
What is the InChIKey of 2-[1-(3-chloro-2-methylphenyl)-4-hydroxy-6-oxopyridazin-3-yl]acetonitrile?
The InChIKey is FOMVIGQFXPZTJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3O2/c1-8-9(14)3-2-4-11(8)17-13(19)7-12(18)10(16-17)5-6-15/h2-4,7,18H,5H2,1H3.
What are the key properties of 2-[1-(3-chloro-2-methylphenyl)-4-hydroxy-6-oxopyridazin-3-yl]acetonitrile?
2-[1-(3-chloro-2-methylphenyl)-4-hydroxy-6-oxopyridazin-3-yl]acetonitrile has a molecular weight of 275.70 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-chloro-2-methylphenyl)-4-hydroxy-6-oxopyridazin-3-yl]acetonitrile is sourced from PubChem (CID 82420157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).